General Information of the Compound
| Compound ID |
CP0411127
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| Compound Name |
8-benzyl-1-(2-ethylsulfanylethyl)-3-(furan-2-ylmethyl)-7H-purine-2,6-dione
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| Structure |
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| Formula |
C21H22N4O3S
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| Molecular Weight |
410.499
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| Canonical SMILES |
CCSCCn1c(=O)n(Cc2ccco2)c2nc(Cc3ccccc3)[nH]c2c1=O
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| InChI |
InChI=1S/C21H22N4O3S/c1-2-29-12-10-24-20(26)18-19(25(21(24)27)14-16-9-6-11-28-16)23-17(22-18)13-15-7-4-3-5-8-15/h3-9,11H,2,10,12-14H2,1H3,(H,22,23)
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| InChIKey |
IJMAVXFBRNVRRG-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound